Materials Data on S5(IO9)2 by Materials Project

Abstract

S5(O9I)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two S5(O9I)2 sheets oriented in the (1, 0, 0) direction. there are three inequivalent S+5.20+ sites. In the first S+5.20+ site, S+5.20+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.62 Å. In the second S+5.20+ site, S+5.20+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There is two shorter (1.42 Å) and two longer (1.62 Å) S–O bond length. In the third S+5.20+ site, S+5.20+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.04 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S+5.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.37 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.01 Å. I5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms.